CID 135705514

2-((hydroxyimino)methyl)-3-methyl-1-(((1-phenyl-1-pentyn-3-yl)oxy)methyl)imidazolium chloride

Structural Information

Molecular Formula
C17H20N3O2
SMILES
CCC(C#CC1=CC=CC=C1)OCN2C=C[N+](=C2/C=N/O)C
InChI
InChI=1S/C17H19N3O2/c1-3-16(10-9-15-7-5-4-6-8-15)22-14-20-12-11-19(2)17(20)13-18-21/h4-8,11-13,16H,3,14H2,1-2H3/p+1
InChIKey
CWSPJRWQGMZCRK-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-methyl-3-(1-phenylpent-1-yn-3-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.15555 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16283 174.8
[M+Na]+ 321.14477 182.9
[M-H]- 297.14827 176.0
[M+NH4]+ 316.18937 186.3
[M+K]+ 337.11871 172.3
[M+H-H2O]+ 281.15281 161.2
[M+HCOO]- 343.15375 190.3
[M+CH3COO]- 357.16940 203.3
[M+Na-2H]- 319.13022 177.2
[M]+ 298.15500 169.7
[M]- 298.15610 169.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.